3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate

C99H97Cl4F3N28O11 — CID 158597106

About 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate

3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate (PubChem CID 158597106) has the molecular formula C99H97Cl4F3N28O11 and a molecular weight of 2053.86 g/mol. Its IUPAC name is 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate.

Molecular Properties

• Compound Name: 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate
• PubChem CID: 158597106
• Molecular Formula: C99H97Cl4F3N28O11
• Molecular Weight: 2053.86 g/mol
• Exact Mass: 2050.66
• IUPAC Name: 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate
• SMILES: C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(C)N.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(N)C(C)C.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CN.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4Cl)nc23)CC(=O)N1CO
• InChI: InChI=1S/C27H29ClFN7O3.C25H25ClFN7O3.C24H23ClFN7O3.C23H20ClN7O2/c1-14(2)25(30)27(38)39-13-35-15(3)16(9-24(35)37)8-17-12-31-36-23(32-19-5-6-19)11-22(34-26(17)36)33-21-10-18(28)4-7-20(21)29;1-13(28)25(36)37-12-33-14(2)15(8-23(33)35)7-16-11-29-34-22(30-18-4-5-18)10-21(32-24(16)34)31-20-9-17(26)3-6-19(20)27;1-13-14(7-22(34)32(13)12-36-23(35)10-27)6-15-11-28-33-21(29-17-3-4-17)9-20(31-24(15)33)30-19-8-16(25)2-5-18(19)26;1-13-15(8-22(33)30(13)12-32)7-16-11-26-31-21(27-17-3-4-17)9-20(29-23(16)31)28-19-5-2-14(10-25)6-18(19)24/h4,7-8,10-12,14,19,25,32H,3,5-6,9,13,30H2,1-2H3,(H,33,34);3,6-7,9-11,13,18,30H,2,4-5,8,12,28H2,1H3,(H,31,32);2,5-6,8-9,11,17,29H,1,3-4,7,10,12,27H2,(H,30,31);2,5-7,9,11,17,27,32H,1,3-4,8,12H2,(H,28,29)/b16-8+;15-7+;14-6+;15-7+
• InChIKey: HVEAMFXZBGIFIA-YSBDTVMSSA-N
• XLogP: 15.35
• TPSA: 499.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.86
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate?

The IUPAC name of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate (CID 158597106) is 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate.

What is the SMILES notation for 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate?

The canonical SMILES for 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate is C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(C)N.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)C(N)C(C)C.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)CC(=O)N1COC(=O)CN.C=C1/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(C#N)cc4Cl)nc23)CC(=O)N1CO.

What is the InChIKey of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate?

The InChIKey is HVEAMFXZBGIFIA-YSBDTVMSSA-N. The full InChI is InChI=1S/C27H29ClFN7O3.C25H25ClFN7O3.C24H23ClFN7O3.C23H20ClN7O2/c1-14(2)25(30)27(38)39-13-35-15(3)16(9-24(35)37)8-17-12-31-36-23(32-19-5-6-19)11-22(34-26(17)36)33-21-10-18(28)4-7-20(21)29;1-13(28)25(36)37-12-33-14(2)15(8-23(33)35)7-16-11-29-34-22(30-18-4-5-18)10-21(32-24(16)34)31-20-9-17(26)3-6-19(20)27;1-13-14(7-22(34)32(13)12-36-23(35)10-27)6-15-11-28-33-21(29-17-3-4-17)9-20(31-24(15)33)30-19-8-16(25)2-5-18(19)26;1-13-15(8-22(33)30(13)12-32)7-16-11-26-31-21(27-17-3-4-17)9-20(29-23(16)31)28-19-5-2-14(10-25)6-18(19)24/h4,7-8,10-12,14,19,25,32H,3,5-6,9,13,30H2,1-2H3,(H,33,34);3,6-7,9-11,13,18,30H,2,4-5,8,12,28H2,1H3,(H,31,32);2,5-6,8-9,11,17,29H,1,3-4,7,10,12,27H2,(H,30,31);2,5-7,9,11,17,27,32H,1,3-4,8,12H2,(H,28,29)/b16-8+;15-7+;14-6+;15-7+.

What are the key properties of 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate?

3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate has a molecular weight of 2053.86 g/mol, XLogP of 15.35, 31 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[7-(cyclopropylamino)-3-[(E)-[1-(hydroxymethyl)-2-methylidene-5-oxopyrrolidin-3-ylidene]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminoacetate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-amino-3-methylbutanoate;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-5-oxopyrrolidin-1-yl]methyl 2-aminopropanoate is sourced from PubChem (CID 158597106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).